2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

C18H33N5O7S — CID 18309925

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H33N5O7S/c1-9(2)14(23-15(26)10(20)5-3-4-6-19)17(28)22-12(8-31)16(27)21-11(18(29)30)7-13(24)25/h9-12,14,31H,3-8,19-20H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,24,25)(H,29,30)
InChIKeyRPOPTTGFSWMEAY-UHFFFAOYSA-N
MW463.56 g/mol
LogP-1.96
Rot. Bonds15

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 18309925) has the molecular formula C18H33N5O7S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
PubChem CID18309925
Molecular FormulaC18H33N5O7S
Molecular Weight463.56 g/mol
Exact Mass463.21
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H33N5O7S/c1-9(2)14(23-15(26)10(20)5-3-4-6-19)17(28)22-12(8-31)16(27)21-11(18(29)30)7-13(24)25/h9-12,14,31H,3-8,19-20H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,24,25)(H,29,30)
InChIKeyRPOPTTGFSWMEAY-UHFFFAOYSA-N
XLogP-1.96
TPSA213.94 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 5-1.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 71471771
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18304288
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 22700263
4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697368
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18304285
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 22659881
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18306366
4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18310063
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18741885
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18309914
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264031
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18308723

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 18309925) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is CC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The InChIKey is RPOPTTGFSWMEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7S/c1-9(2)14(23-15(26)10(20)5-3-4-6-19)17(28)22-12(8-31)16(27)21-11(18(29)30)7-13(24)25/h9-12,14,31H,3-8,19-20H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 463.56 g/mol, XLogP of -1.96, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18309925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).